(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide

C19H33N5OS — CID 72876812

IUPAC(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C19H33N5OS/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyIVCNDHMOVMEXHG-SFHVURJKSA-N
MW379.57 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 72876812) has the molecular formula C19H33N5OS and a molecular weight of 379.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID72876812
Molecular FormulaC19H33N5OS
Molecular Weight379.57 g/mol
Exact Mass379.24
IUPAC Name(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C19H33N5OS/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyIVCNDHMOVMEXHG-SFHVURJKSA-N
XLogP2.12
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

N~2~-cyclopentyl-N~2~-methyl-N~1~-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]glycinamide
CID 70713788
N-[3-(cyclohexylthio)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70715291
N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(methylthio)propanamide
CID 70717004
N-({5-[3-(methylthio)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70721900
2-[(L-methionylamino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 70724708
2-[3-oxo-3-(4-thiomorpholinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70734173
N-({5-[(cis-4-aminocyclohexyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide dihydrochloride
CID 70736466
N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(isopropylthio)acetamide
CID 70741712
2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
CID 70749523
N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxybutanamide
CID 70753276
N-({5-[3-(methylthio)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
CID 70765962
N~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide
CID 70767779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide (CID 72876812) is (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is IVCNDHMOVMEXHG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H33N5OS/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 379.57 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 72876812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).