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

C26H30N4O2S — CID 45487879

IUPACN-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N4O2S/c1-17(27-2)24(31)30-26-29-23-20(15-9-10-16-21(23)33-26)25(32)28-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,22,27H,9-10,15-16H2,1-2H3,(H,28,32)(H,29,30,31)/t17-,20?/m0/s1
InChIKeyKZPLVUDQYHXKFQ-DIMJTDRSSA-N
MW462.62 g/mol
LogP4.41
Rot. Bonds7

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

N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (PubChem CID 45487879) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
PubChem CID45487879
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N4O2S/c1-17(27-2)24(31)30-26-29-23-20(15-9-10-16-21(23)33-26)25(32)28-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,22,27H,9-10,15-16H2,1-2H3,(H,28,32)(H,29,30,31)/t17-,20?/m0/s1
InChIKeyKZPLVUDQYHXKFQ-DIMJTDRSSA-N
XLogP4.41
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162759853
4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide
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CID 977380
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CID 23646351
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4-Methyl-2-phenylacetylaminothiazole-5-carboxylic Acid Benzylamide
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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (CID 45487879) is N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The InChIKey is KZPLVUDQYHXKFQ-DIMJTDRSSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-17(27-2)24(31)30-26-29-23-20(15-9-10-16-21(23)33-26)25(32)28-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,22,27H,9-10,15-16H2,1-2H3,(H,28,32)(H,29,30,31)/t17-,20?/m0/s1.
What are the key properties of N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 45487879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).