2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C16H28N6O2S — CID 70724708

IUPAC2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C(=O)N(C)C)C2
InChIInChI=1S/C16H28N6O2S/c1-20(2)16(24)21-6-4-7-22-13(11-21)9-12(19-22)10-18-15(23)14(17)5-8-25-3/h9,14H,4-8,10-11,17H2,1-3H3,(H,18,23)/t14-/m0/s1
InChIKeyVXFFOWGHOCTBDB-AWEZNQCLSA-N
MW368.51 g/mol
LogP0.47
Rot. Bonds6

About 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 70724708) has the molecular formula C16H28N6O2S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID70724708
Molecular FormulaC16H28N6O2S
Molecular Weight368.51 g/mol
Exact Mass368.20
IUPAC Name2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C(=O)N(C)C)C2
InChIInChI=1S/C16H28N6O2S/c1-20(2)16(24)21-6-4-7-22-13(11-21)9-12(19-22)10-18-15(23)14(17)5-8-25-3/h9,14H,4-8,10-11,17H2,1-3H3,(H,18,23)/t14-/m0/s1
InChIKeyVXFFOWGHOCTBDB-AWEZNQCLSA-N
XLogP0.47
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide 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-[(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
N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70732583
N'-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-isopropyl-N-methylsulfamide
CID 70733061
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~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide
CID 70767779
N-(tert-butyl)-N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
CID 70778037
N,N-dimethyl-2-({[3-(methylthio)propanoyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide
CID 70780461
N-(sec-butyl)-N'-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
CID 70786544
N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-methioninamide dihydrochloride
CID 72876812

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 70724708) is 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is CSCC[C@H](N)C(=O)NCc1cc2n(n1)CCCN(C(=O)N(C)C)C2.
What is the InChIKey of 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is VXFFOWGHOCTBDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N6O2S/c1-20(2)16(24)21-6-4-7-22-13(11-21)9-12(19-22)10-18-15(23)14(17)5-8-25-3/h9,14H,4-8,10-11,17H2,1-3H3,(H,18,23)/t14-/m0/s1.
What are the key properties of 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 368.51 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 70724708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).