6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C24H27N5O2S — CID 129222865

IUPAC6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCNC3)sc3nccc(c32)n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H27N5O2S/c1-14(2)31-18-8-6-17(7-9-18)29-15(3)27-21-20-19(29)10-12-26-24(20)32-22(21)23(30)28-16-5-4-11-25-13-16/h6-10,12,14,16,25,27H,3-5,11,13H2,1-2H3,(H,28,30)
InChIKeyXCBUDCSRAUEDSC-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.53
Rot. Bonds5

About 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129222865) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129222865
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCNC3)sc3nccc(c32)n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H27N5O2S/c1-14(2)31-18-8-6-17(7-9-18)29-15(3)27-21-20-19(29)10-12-26-24(20)32-22(21)23(30)28-16-5-4-11-25-13-16/h6-10,12,14,16,25,27H,3-5,11,13H2,1-2H3,(H,28,30)
InChIKeyXCBUDCSRAUEDSC-UHFFFAOYSA-N
XLogP3.53
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223248
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
N-[(1S,3R)-3-aminocyclohexyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600383
N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233897
N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234450
N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600368
7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475280
N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600386
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234177
N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223065
7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222865) is 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=c1[nH]c2c(C(=O)NC3CCCNC3)sc3nccc(c32)n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is XCBUDCSRAUEDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-14(2)31-18-8-6-17(7-9-18)29-15(3)27-21-20-19(29)10-12-26-24(20)32-22(21)23(30)28-16-5-4-11-25-13-16/h6-10,12,14,16,25,27H,3-5,11,13H2,1-2H3,(H,28,30).
What are the key properties of 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-N-piperidin-3-yl-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129222865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).