methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate

C16H23N3O3S — CID 14881578

IUPACmethyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1CSC(c2cccnc2)N1
InChIInChI=1S/C16H23N3O3S/c1-10(2)7-12(16(21)22-3)18-14(20)13-9-23-15(19-13)11-5-4-6-17-8-11/h4-6,8,10,12-13,15,19H,7,9H2,1-3H3,(H,18,20)/t12-,13?,15?/m0/s1
InChIKeyBFORUQKOTDDXGO-OPFPJEHXSA-N
MW337.45 g/mol
LogP1.49
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate (PubChem CID 14881578) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate
PubChem CID14881578
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1CSC(c2cccnc2)N1
InChIInChI=1S/C16H23N3O3S/c1-10(2)7-12(16(21)22-3)18-14(20)13-9-23-15(19-13)11-5-4-6-17-8-11/h4-6,8,10,12-13,15,19H,7,9H2,1-3H3,(H,18,20)/t12-,13?,15?/m0/s1
InChIKeyBFORUQKOTDDXGO-OPFPJEHXSA-N
XLogP1.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 19894077
N-(3-methoxyphenyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 14881592
N-phenyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 14881601
N-(3-butoxypropyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 14881673
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
(4R)-N-(3-chlorophenyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 10313907
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 67902424
2-pyridin-3-yl-N-[3-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 19894108
N-(3-benzoylphenyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 67898557
(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 67805523
methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 135210896
N-butan-2-yl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 143393756

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate (CID 14881578) is methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C1CSC(c2cccnc2)N1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate?
The InChIKey is BFORUQKOTDDXGO-OPFPJEHXSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-10(2)7-12(16(21)22-3)18-14(20)13-9-23-15(19-13)11-5-4-6-17-8-11/h4-6,8,10,12-13,15,19H,7,9H2,1-3H3,(H,18,20)/t12-,13?,15?/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate has a molecular weight of 337.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 14881578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).