(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide

C18H28N4O3S2 — CID 7778984

IUPAC(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1CCCC1
InChIInChI=1S/C18H28N4O3S2/c1-14(18(23)20-15-5-3-4-6-15)26-17-8-7-16(13-19-17)27(24,25)22-11-9-21(2)10-12-22/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyCFYWARMYMBPMGK-AWEZNQCLSA-N
MW412.58 g/mol
LogP1.56
Rot. Bonds6

About (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide

(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide (PubChem CID 7778984) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
PubChem CID7778984
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1CCCC1
InChIInChI=1S/C18H28N4O3S2/c1-14(18(23)20-15-5-3-4-6-15)26-17-8-7-16(13-19-17)27(24,25)22-11-9-21(2)10-12-22/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyCFYWARMYMBPMGK-AWEZNQCLSA-N
XLogP1.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
N-cycloheptyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 7593969
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
N-(cyclopentylcarbamoyl)-3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 24668359
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 27558905
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide (CID 7778984) is (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide is C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is CFYWARMYMBPMGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-14(18(23)20-15-5-3-4-6-15)26-17-8-7-16(13-19-17)27(24,25)22-11-9-21(2)10-12-22/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 412.58 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 7778984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).