N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine

C16H19N5O3S — CID 70746938

IUPACN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCS(=O)(=O)N1CCCn2nc(CNc3nc4ccccc4o3)cc2C1
InChIInChI=1S/C16H19N5O3S/c1-25(22,23)20-7-4-8-21-13(11-20)9-12(19-21)10-17-16-18-14-5-2-3-6-15(14)24-16/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,17,18)
InChIKeyXDUDGWIIMJHWPQ-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.80
Rot. Bonds4

About N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine

N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 70746938) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine
PubChem CID70746938
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCS(=O)(=O)N1CCCn2nc(CNc3nc4ccccc4o3)cc2C1
InChIInChI=1S/C16H19N5O3S/c1-25(22,23)20-7-4-8-21-13(11-20)9-12(19-21)10-17-16-18-14-5-2-3-6-15(14)24-16/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,17,18)
InChIKeyXDUDGWIIMJHWPQ-UHFFFAOYSA-N
XLogP1.80
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70781221
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
(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide
CID 96573352
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
5-methyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiophene-3-carboxamide
CID 122569401
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
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
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 133422903
N-propyl-1,3-benzoxazol-2-amine
CID 584386
[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91790743
(2S)-4-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(trifluoromethyl)morpholine
CID 95870603

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine (CID 70746938) is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine is CS(=O)(=O)N1CCCn2nc(CNc3nc4ccccc4o3)cc2C1.
What is the InChIKey of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is XDUDGWIIMJHWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-25(22,23)20-7-4-8-21-13(11-20)9-12(19-21)10-17-16-18-14-5-2-3-6-15(14)24-16/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,17,18).
What are the key properties of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine?
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 361.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).