N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C27H34N6O5S — CID 121396214

IUPACN-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCOC4)c1
InChIInChI=1S/C27H34N6O5S/c1-18-6-7-21(30-39(2,35)36)20(15-18)27(34)32-9-4-3-5-24(32)22-16-25-28-23-17-38-12-8-19(23)26(33(25)29-22)31-10-13-37-14-11-31/h6-7,15-16,24,30H,3-5,8-14,17H2,1-2H3
InChIKeyGICYZQUOLWDOKT-UHFFFAOYSA-N
MW554.67 g/mol
LogP2.69
Rot. Bonds5

About N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121396214) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID121396214
Molecular FormulaC27H34N6O5S
Molecular Weight554.67 g/mol
Exact Mass554.23
IUPAC NameN-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCOC4)c1
InChIInChI=1S/C27H34N6O5S/c1-18-6-7-21(30-39(2,35)36)20(15-18)27(34)32-9-4-3-5-24(32)22-16-25-28-23-17-38-12-8-19(23)26(33(25)29-22)31-10-13-37-14-11-31/h6-7,15-16,24,30H,3-5,8-14,17H2,1-2H3
InChIKeyGICYZQUOLWDOKT-UHFFFAOYSA-N
XLogP2.69
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029950
[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone
CID 159893021
N-[2-[(2S)-2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029334
N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029812
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide
CID 56598504
5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
CID 162153846
N-[4-chloro-2-[(2S)-2-[7-morpholin-4-yl-5-(1,2-oxazolidin-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598377
N-[2-[(2S)-2-[7-(azetidin-1-yl)-5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-(azetidin-1-yl)-5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 158372391
[2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone
CID 123873523
N-[4-chloro-2-[(2S)-2-[5-(dimethylamino)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029509
N-[4-chloro-2-[(2S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-methylazetidine
CID 160554171
N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
CID 121396204

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121396214) is N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCOC4)c1.
What is the InChIKey of N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is GICYZQUOLWDOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-18-6-7-21(30-39(2,35)36)20(15-18)27(34)32-9-4-3-5-24(32)22-16-25-28-23-17-38-12-8-19(23)26(33(25)29-22)31-10-13-37-14-11-31/h6-7,15-16,24,30H,3-5,8-14,17H2,1-2H3.
What are the key properties of N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[2-(8-morpholin-4-yl-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121396214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).