N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

C18H26N4O3S2 — CID 55470376

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C18H26N4O3S2/c1-13(2)18(4,12-19)21-17(23)14(3)26-16-8-7-15(11-20-16)27(24,25)22-9-5-6-10-22/h7-8,11,13-14H,5-6,9-10H2,1-4H3,(H,21,23)
InChIKeyTZHDFXCVRIOYKJ-UHFFFAOYSA-N
MW410.57 g/mol
LogP2.40
Rot. Bonds7

About N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 55470376) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID55470376
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C18H26N4O3S2/c1-13(2)18(4,12-19)21-17(23)14(3)26-16-8-7-15(11-20-16)27(24,25)22-9-5-6-10-22/h7-8,11,13-14H,5-6,9-10H2,1-4H3,(H,21,23)
InChIKeyTZHDFXCVRIOYKJ-UHFFFAOYSA-N
XLogP2.40
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(2R)-N-(3-cyanophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7594080
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625515
(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide
CID 7594090
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41214074
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (CID 55470376) is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is CC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is TZHDFXCVRIOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-13(2)18(4,12-19)21-17(23)14(3)26-16-8-7-15(11-20-16)27(24,25)22-9-5-6-10-22/h7-8,11,13-14H,5-6,9-10H2,1-4H3,(H,21,23).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 410.57 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 55470376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).