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

C15H26N4O4S — CID 96573352

IUPAC(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide
SMILESCCCO[C@@H](C)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H26N4O4S/c1-4-8-23-12(2)15(20)16-10-13-9-14-11-18(24(3,21)22)6-5-7-19(14)17-13/h9,12H,4-8,10-11H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyDNIGFENIFCKLIU-LBPRGKRZSA-N
MW358.46 g/mol
LogP0.48
Rot. Bonds7

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

(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide (PubChem CID 96573352) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide
PubChem CID96573352
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide
SMILESCCCO[C@@H](C)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H26N4O4S/c1-4-8-23-12(2)15(20)16-10-13-9-14-11-18(24(3,21)22)6-5-7-19(14)17-13/h9,12H,4-8,10-11H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyDNIGFENIFCKLIU-LBPRGKRZSA-N
XLogP0.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125160134
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70781221
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide
CID 70732727
5-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 70773139
5-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrazine-2-carboxamide
CID 70739116
4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide
CID 72839629
5-methyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiophene-3-carboxamide
CID 122569401
2-ethyl-4-methyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 122563446
6-methyl-4-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine
CID 70773622
N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 118792795
2-methoxy-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 118760769
2,2-dimethyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]oxane-4-carboxamide
CID 118769780

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide?
The IUPAC name of (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide (CID 96573352) is (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide.
What is the SMILES notation for (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide?
The canonical SMILES for (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide is CCCO[C@@H](C)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2.
What is the InChIKey of (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide?
The InChIKey is DNIGFENIFCKLIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-4-8-23-12(2)15(20)16-10-13-9-14-11-18(24(3,21)22)6-5-7-19(14)17-13/h9,12H,4-8,10-11H2,1-3H3,(H,16,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide?
(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide has a molecular weight of 358.46 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide is sourced from PubChem (CID 96573352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).