N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide

C18H25N3O4S — CID 97306095

IUPACN-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(NCc1cccc(NC(=O)C2CCC2)c1)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c22-17(14-5-2-6-14)20-15-7-1-4-13(10-15)11-19-18(23)21-16-8-3-9-26(24,25)12-16/h1,4,7,10,14,16H,2-3,5-6,8-9,11-12H2,(H,20,22)(H2,19,21,23)/t16-/m0/s1
InChIKeyAZKHMZXPDDGABL-INIZCTEOSA-N
MW379.48 g/mol
LogP1.80
Rot. Bonds5

About N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 97306095) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID97306095
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(NCc1cccc(NC(=O)C2CCC2)c1)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c22-17(14-5-2-6-14)20-15-7-1-4-13(10-15)11-19-18(23)21-16-8-3-9-26(24,25)12-16/h1,4,7,10,14,16H,2-3,5-6,8-9,11-12H2,(H,20,22)(H2,19,21,23)/t16-/m0/s1
InChIKeyAZKHMZXPDDGABL-INIZCTEOSA-N
XLogP1.80
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
N-[3-[[[(1R,3S)-3-cyclopropylcyclohexyl]carbamoylamino]methyl]phenyl]cyclohexanecarboxamide
CID 167928606
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111142566
N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
4-amino-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 119741595
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[3-[[[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 97011516
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide (CID 97306095) is N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide is O=C(NCc1cccc(NC(=O)C2CCC2)c1)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is AZKHMZXPDDGABL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-17(14-5-2-6-14)20-15-7-1-4-13(10-15)11-19-18(23)21-16-8-3-9-26(24,25)12-16/h1,4,7,10,14,16H,2-3,5-6,8-9,11-12H2,(H,20,22)(H2,19,21,23)/t16-/m0/s1.
What are the key properties of N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 379.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 97306095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).