3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide

C25H27N7OS — CID 163784646

IUPAC3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide
SMILESCc1ccc(C2=N[C@@H](CNC(=O)CCc3ncc[nH]3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C25H27N7OS/c1-14-5-7-18(8-6-14)23-22-15(2)16(3)34-25(22)32-17(4)30-31-24(32)19(29-23)13-28-21(33)10-9-20-26-11-12-27-20/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,26,27)(H,28,33)/t19-/m0/s1
InChIKeyMRMDTZWPYWWONK-IBGZPJMESA-N
MW473.61 g/mol
LogP3.93
Rot. Bonds6

About 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide

3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide (PubChem CID 163784646) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide
PubChem CID163784646
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide
SMILESCc1ccc(C2=N[C@@H](CNC(=O)CCc3ncc[nH]3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C25H27N7OS/c1-14-5-7-18(8-6-14)23-22-15(2)16(3)34-25(22)32-17(4)30-31-24(32)19(29-23)13-28-21(33)10-9-20-26-11-12-27-20/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,26,27)(H,28,33)/t19-/m0/s1
InChIKeyMRMDTZWPYWWONK-IBGZPJMESA-N
XLogP3.93
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide with MolForge

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Related Compounds

N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide
CID 77423268
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 135139368
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(Z)-1H-imidazol-2-ylmethylideneamino]acetamide
CID 137154956
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;ethane
CID 154688519
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(cyclobutylmethyl)acetamide
CID 131977792
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 126693180
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
1-[(9S)-7-(4-fluorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;propane
CID 145261812
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide
CID 126544231
6-hydroxyhexyl 2-[4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 163722802
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91161218

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide?
The IUPAC name of 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide (CID 163784646) is 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide?
The canonical SMILES for 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide is Cc1ccc(C2=N[C@@H](CNC(=O)CCc3ncc[nH]3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide?
The InChIKey is MRMDTZWPYWWONK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7OS/c1-14-5-7-18(8-6-14)23-22-15(2)16(3)34-25(22)32-17(4)30-31-24(32)19(29-23)13-28-21(33)10-9-20-26-11-12-27-20/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,26,27)(H,28,33)/t19-/m0/s1.
What are the key properties of 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide?
3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide has a molecular weight of 473.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-N-[[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]propanamide is sourced from PubChem (CID 163784646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).