2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide

C25H28N4O2S — CID 45487854

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-16(26)23(30)29-25-28-22-19(14-8-9-15-20(22)32-25)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15,26H2,1H3,(H,27,31)(H,28,29,30)/t16-,19?/m0/s1
InChIKeyWKXXKYIQGBPWCP-UCFFOFKASA-N
MW448.59 g/mol
LogP4.14
Rot. Bonds6

About 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide

2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (PubChem CID 45487854) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
PubChem CID45487854
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-16(26)23(30)29-25-28-22-19(14-8-9-15-20(22)32-25)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15,26H2,1H3,(H,27,31)(H,28,29,30)/t16-,19?/m0/s1
InChIKeyWKXXKYIQGBPWCP-UCFFOFKASA-N
XLogP4.14
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (CID 45487854) is 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is C[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The InChIKey is WKXXKYIQGBPWCP-UCFFOFKASA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16(26)23(30)29-25-28-22-19(14-8-9-15-20(22)32-25)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15,26H2,1H3,(H,27,31)(H,28,29,30)/t16-,19?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 45487854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).