4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

C18H26N4O5S2 — CID 50822475

IUPAC4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H26N4O5S2/c23-17(14-2-3-14)20-6-1-7-21(9-8-20)18(24)19-15-4-5-16(28-15)29(25,26)22-10-12-27-13-11-22/h4-5,14H,1-3,6-13H2,(H,19,24)
InChIKeyUCHUJPORJPPWKO-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.25
Rot. Bonds4

About 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 50822475) has the molecular formula C18H26N4O5S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID50822475
Molecular FormulaC18H26N4O5S2
Molecular Weight442.56 g/mol
Exact Mass442.13
IUPAC Name4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H26N4O5S2/c23-17(14-2-3-14)20-6-1-7-21(9-8-20)18(24)19-15-4-5-16(28-15)29(25,26)22-10-12-27-13-11-22/h4-5,14H,1-3,6-13H2,(H,19,24)
InChIKeyUCHUJPORJPPWKO-UHFFFAOYSA-N
XLogP1.25
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-cycloheptyl-1-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)piperidine-1,4-dicarboxamide
CID 46379822
4-N-benzyl-1-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)piperidine-1,4-dicarboxamide
CID 46379820
4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 46379787
4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 46379780
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 33179413
N-hydroxy-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)cyclopropanecarboxamide
CID 174855545
cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 25437860
N-(5-methylthiophen-2-yl)-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 75374875
4-(oxane-4-carbonyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 59143398

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (CID 50822475) is 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is UCHUJPORJPPWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S2/c23-17(14-2-3-14)20-6-1-7-21(9-8-20)18(24)19-15-4-5-16(28-15)29(25,26)22-10-12-27-13-11-22/h4-5,14H,1-3,6-13H2,(H,19,24).
What are the key properties of 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50822475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).