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

C19H24N4O2S — CID 45487856

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-12(20)17(24)23-19-22-16-14(9-5-6-10-15(16)26-19)18(25)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,20H2,1H3,(H,21,25)(H,22,23,24)/t12-,14?/m0/s1
InChIKeyVQEHUSZRPBZZLV-NBFOIZRFSA-N
MW372.49 g/mol
LogP2.56
Rot. Bonds5

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

2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (PubChem CID 45487856) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
PubChem CID45487856
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-12(20)17(24)23-19-22-16-14(9-5-6-10-15(16)26-19)18(25)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,20H2,1H3,(H,21,25)(H,22,23,24)/t12-,14?/m0/s1
InChIKeyVQEHUSZRPBZZLV-NBFOIZRFSA-N
XLogP2.56
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (CID 45487856) is 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is C[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NCc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The InChIKey is VQEHUSZRPBZZLV-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-12(20)17(24)23-19-22-16-14(9-5-6-10-15(16)26-19)18(25)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,20H2,1H3,(H,21,25)(H,22,23,24)/t12-,14?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
2-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.56, 5 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-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 45487856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).