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

C22H28N4O2S — CID 45487857

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H28N4O2S/c1-13(23)20(27)26-22-25-19-16(10-4-5-12-18(19)29-22)21(28)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-3,7,9,13,16-17H,4-6,8,10-12,23H2,1H3,(H,24,28)(H,25,26,27)/t13-,16?,17?/m0/s1
InChIKeyQTWLHVJREHOFFW-IGEOTXOUSA-N
MW412.56 g/mol
LogP3.43
Rot. Bonds4

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

2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (PubChem CID 45487857) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
PubChem CID45487857
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide
SMILESC[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H28N4O2S/c1-13(23)20(27)26-22-25-19-16(10-4-5-12-18(19)29-22)21(28)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-3,7,9,13,16-17H,4-6,8,10-12,23H2,1H3,(H,24,28)(H,25,26,27)/t13-,16?,17?/m0/s1
InChIKeyQTWLHVJREHOFFW-IGEOTXOUSA-N
XLogP3.43
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide
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
CID 162759954
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435483
4-Methyl-2-phenylacetylaminothiazole-5-carboxylic Acid Benzylamide
CID 59369702
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435460
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(ethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435463
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435464
(2S)-N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 44435468
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435470
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(3-methylbutylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435473
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(3,3-dimethylbutylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435475
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435476

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide (CID 45487857) is 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-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-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is C[C@H](N)C(=O)Nc1nc2c(s1)CCCCC2C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
The InChIKey is QTWLHVJREHOFFW-IGEOTXOUSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13(23)20(27)26-22-25-19-16(10-4-5-12-18(19)29-22)21(28)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-3,7,9,13,16-17H,4-6,8,10-12,23H2,1H3,(H,24,28)(H,25,26,27)/t13-,16?,17?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide?
2-[[(2S)-2-aminopropanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.43, 4 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-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 45487857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).