(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide

C27H25F2N3O2S2 — CID 45180055

IUPAC(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)N(Cc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C27H25F2N3O2S2/c1-16-30-24-12-17(6-11-26(24)35-16)31-27(33)25-13-20(36-19-9-7-18(34-2)8-10-19)14-32(25)15-21-22(28)4-3-5-23(21)29/h3-12,20,25H,13-15H2,1-2H3,(H,31,33)/t20-,25-/m0/s1
InChIKeyDXLQXNLKTVAFQQ-CPJSRVTESA-N
MW525.65 g/mol
LogP6.27
Rot. Bonds7

About (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 45180055) has the molecular formula C27H25F2N3O2S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID45180055
Molecular FormulaC27H25F2N3O2S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)N(Cc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C27H25F2N3O2S2/c1-16-30-24-12-17(6-11-26(24)35-16)31-27(33)25-13-20(36-19-9-7-18(34-2)8-10-19)14-32(25)15-21-22(28)4-3-5-23(21)29/h3-12,20,25H,13-15H2,1-2H3,(H,31,33)/t20-,25-/m0/s1
InChIKeyDXLQXNLKTVAFQQ-CPJSRVTESA-N
XLogP6.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 45229412
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42363543
(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42423497
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42164869
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42166845
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062776
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42418277
6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45170481
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 118757296

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide (CID 45180055) is (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide is COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)N(Cc3c(F)cccc3F)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is DXLQXNLKTVAFQQ-CPJSRVTESA-N. The full InChI is InChI=1S/C27H25F2N3O2S2/c1-16-30-24-12-17(6-11-26(24)35-16)31-27(33)25-13-20(36-19-9-7-18(34-2)8-10-19)14-32(25)15-21-22(28)4-3-5-23(21)29/h3-12,20,25H,13-15H2,1-2H3,(H,31,33)/t20-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45180055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).