4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one

C16H27N5O3S — CID 118761204

IUPAC4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
SMILESO=C(CCCn1ccnc1)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27N5O3S/c22-16(5-3-7-18-12-6-17-15-18)19-8-4-11-21(14-13-19)25(23,24)20-9-1-2-10-20/h6,12,15H,1-5,7-11,13-14H2
InChIKeyXQXBWBCDBPBQPD-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.54
Rot. Bonds6

About 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one

4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 118761204) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID118761204
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
SMILESO=C(CCCn1ccnc1)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27N5O3S/c22-16(5-3-7-18-12-6-17-15-18)19-8-4-11-21(14-13-19)25(23,24)20-9-1-2-10-20/h6,12,15H,1-5,7-11,13-14H2
InChIKeyXQXBWBCDBPBQPD-UHFFFAOYSA-N
XLogP0.54
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
4-imidazol-1-yl-1-[4-(4-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 70721511
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-imidazol-1-ylbutan-1-one
CID 110159573
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 121240840
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 86848942
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 71788571
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928579

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one (CID 118761204) is 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one is O=C(CCCn1ccnc1)N1CCCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is XQXBWBCDBPBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c22-16(5-3-7-18-12-6-17-15-18)19-8-4-11-21(14-13-19)25(23,24)20-9-1-2-10-20/h6,12,15H,1-5,7-11,13-14H2.
What are the key properties of 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 369.49 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 118761204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).