1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C16H21N5O2S — CID 97469008

IUPAC1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCn1cnc(S(=O)(=O)N2CCN(CC3CC3)c3ncccc3C2)c1
InChIInChI=1S/C16H21N5O2S/c1-19-11-15(18-12-19)24(22,23)21-8-7-20(9-13-4-5-13)16-14(10-21)3-2-6-17-16/h2-3,6,11-13H,4-5,7-10H2,1H3
InChIKeyTYDNMGDVTLOIKV-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.24
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469008) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469008
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCn1cnc(S(=O)(=O)N2CCN(CC3CC3)c3ncccc3C2)c1
InChIInChI=1S/C16H21N5O2S/c1-19-11-15(18-12-19)24(22,23)21-8-7-20(9-13-4-5-13)16-14(10-21)3-2-6-17-16/h2-3,6,11-13H,4-5,7-10H2,1H3
InChIKeyTYDNMGDVTLOIKV-UHFFFAOYSA-N
XLogP1.24
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469008) is 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is Cn1cnc(S(=O)(=O)N2CCN(CC3CC3)c3ncccc3C2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is TYDNMGDVTLOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-19-11-15(18-12-19)24(22,23)21-8-7-20(9-13-4-5-13)16-14(10-21)3-2-6-17-16/h2-3,6,11-13H,4-5,7-10H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 347.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).