N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide

C23H27N3O3S — CID 51935162

IUPACN-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2ccc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-6-20(27)25-19-10-7-17(8-11-19)22(28)16(2)30-21-12-9-18(15-24-21)23(29)26-13-4-5-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyZTQSWNSLBNHISY-INIZCTEOSA-N
MW425.55 g/mol
LogP4.42
Rot. Bonds8

About N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide

N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide (PubChem CID 51935162) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide
PubChem CID51935162
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2ccc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-6-20(27)25-19-10-7-17(8-11-19)22(28)16(2)30-21-12-9-18(15-24-21)23(29)26-13-4-5-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyZTQSWNSLBNHISY-INIZCTEOSA-N
XLogP4.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-N-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]propanamide
CID 55578497
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
CID 25343449
N-(4-hydroxyphenyl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
CID 71898976
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
(2R)-1-morpholin-4-yl-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 94797380
1-[4-(butanoylamino)benzoyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 50827281
N-[3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834226
N-[4-[2-(1-tert-butyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 18098754
N-[4-[(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 25499681
(6-methylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 142545270
N-[4-[(2R)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoyl]phenyl]butanamide
CID 29315538
4-(methylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119702385

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide (CID 51935162) is N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2ccc(C(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide?
The InChIKey is ZTQSWNSLBNHISY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-6-20(27)25-19-10-7-17(8-11-19)22(28)16(2)30-21-12-9-18(15-24-21)23(29)26-13-4-5-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide?
N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide has a molecular weight of 425.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]butanamide is sourced from PubChem (CID 51935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).