N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide

C21H22N6O2S — CID 91585325

IUPACN-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
SMILESCN(Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC=N4)cc1)C[C@H]1CCCO1
InChIInChI=1S/C21H22N6O2S/c1-27(10-15-3-2-8-29-15)9-13-4-6-14(7-5-13)26-20(28)18-17-16-19(23-11-22-17)24-12-25-21(16)30-18/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,26,28)(H,22,23,24,25)/t15-/m1/s1
InChIKeyOOSJYPCWUKLSDY-OAHLLOKOSA-N
MW422.51 g/mol
LogP3.64
Rot. Bonds6

About N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide

N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide (PubChem CID 91585325) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
PubChem CID91585325
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
SMILESCN(Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC=N4)cc1)C[C@H]1CCCO1
InChIInChI=1S/C21H22N6O2S/c1-27(10-15-3-2-8-29-15)9-13-4-6-14(7-5-13)26-20(28)18-17-16-19(23-11-22-17)24-12-25-21(16)30-18/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,26,28)(H,22,23,24,25)/t15-/m1/s1
InChIKeyOOSJYPCWUKLSDY-OAHLLOKOSA-N
XLogP3.64
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide with MolForge

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Related Compounds

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
CID 91229231
4-[[methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
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2-[4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]propanehydrazide
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4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzamide
CID 66589693
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N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550
5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-N-propylpyridin-2-amine
CID 62207861
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The IUPAC name of N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide (CID 91585325) is N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide.
What is the SMILES notation for N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The canonical SMILES for N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide is CN(Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC=N4)cc1)C[C@H]1CCCO1.
What is the InChIKey of N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The InChIKey is OOSJYPCWUKLSDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-27(10-15-3-2-8-29-15)9-13-4-6-14(7-5-13)26-20(28)18-17-16-19(23-11-22-17)24-12-25-21(16)30-18/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,26,28)(H,22,23,24,25)/t15-/m1/s1.
What are the key properties of N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide is sourced from PubChem (CID 91585325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).