(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide

C18H29N5O2S — CID 100744099

IUPAC(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2cc(C3CC3)[nH]n2)CC1
InChIInChI=1S/C18H29N5O2S/c1-12(24)19-15(7-10-26-2)18(25)20-14-5-8-23(9-6-14)17-11-16(21-22-17)13-3-4-13/h11,13-15H,3-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m1/s1
InChIKeyDUJLTXJJKGWRGH-OAHLLOKOSA-N
MW379.53 g/mol
LogP1.63
Rot. Bonds8

About (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide

(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide (PubChem CID 100744099) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide
PubChem CID100744099
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2cc(C3CC3)[nH]n2)CC1
InChIInChI=1S/C18H29N5O2S/c1-12(24)19-15(7-10-26-2)18(25)20-14-5-8-23(9-6-14)17-11-16(21-22-17)13-3-4-13/h11,13-15H,3-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m1/s1
InChIKeyDUJLTXJJKGWRGH-OAHLLOKOSA-N
XLogP1.63
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide (CID 100744099) is (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide is CSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2cc(C3CC3)[nH]n2)CC1.
What is the InChIKey of (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide?
The InChIKey is DUJLTXJJKGWRGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-12(24)19-15(7-10-26-2)18(25)20-14-5-8-23(9-6-14)17-11-16(21-22-17)13-3-4-13/h11,13-15H,3-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide?
(2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide has a molecular weight of 379.53 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 100744099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).