N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide

C20H29N5OS — CID 176580800

IUPACN-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide
SMILESCC(=O)Nc1nc([C@@H]2CCCN2Cc2nc(C)c(C)s2)n2c1CCCCC2
InChIInChI=1S/C20H29N5OS/c1-13-14(2)27-18(21-13)12-24-10-7-9-17(24)20-23-19(22-15(3)26)16-8-5-4-6-11-25(16)20/h17H,4-12H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyBTVHQYDDMYOWRJ-KRWDZBQOSA-N
MW387.55 g/mol
LogP3.98
Rot. Bonds4

About N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide

N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide (PubChem CID 176580800) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide
PubChem CID176580800
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC NameN-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide
SMILESCC(=O)Nc1nc([C@@H]2CCCN2Cc2nc(C)c(C)s2)n2c1CCCCC2
InChIInChI=1S/C20H29N5OS/c1-13-14(2)27-18(21-13)12-24-10-7-9-17(24)20-23-19(22-15(3)26)16-8-5-4-6-11-25(16)20/h17H,4-12H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyBTVHQYDDMYOWRJ-KRWDZBQOSA-N
XLogP3.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide?
The IUPAC name of N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide (CID 176580800) is N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide.
What is the SMILES notation for N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide?
The canonical SMILES for N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide is CC(=O)Nc1nc([C@@H]2CCCN2Cc2nc(C)c(C)s2)n2c1CCCCC2.
What is the InChIKey of N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide?
The InChIKey is BTVHQYDDMYOWRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-13-14(2)27-18(21-13)12-24-10-7-9-17(24)20-23-19(22-15(3)26)16-8-5-4-6-11-25(16)20/h17H,4-12H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide?
N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide has a molecular weight of 387.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]acetamide is sourced from PubChem (CID 176580800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).