(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate

C20H22ClN3O4S — CID 91293221

IUPAC(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1)Oc1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c21-17-5-6-19(29-17)28-20(26)22-12-14-11-18(25)24(13-14)16-3-1-15(2-4-16)23-7-9-27-10-8-23/h1-6,14H,7-13H2,(H,22,26)
InChIKeyACLDNCBKFNAUGV-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.38
Rot. Bonds5

About (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate

(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate (PubChem CID 91293221) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
PubChem CID91293221
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1)Oc1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c21-17-5-6-19(29-17)28-20(26)22-12-14-11-18(25)24(13-14)16-3-1-15(2-4-16)23-7-9-27-10-8-23/h1-6,14H,7-13H2,(H,22,26)
InChIKeyACLDNCBKFNAUGV-UHFFFAOYSA-N
XLogP3.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
(5-chlorothiophen-2-yl) N-[(2R)-3-[2-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]carbamate
CID 68745684
ethyl N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896124
5-chloro-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 18447610
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805226

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate (CID 91293221) is (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate is O=C(NCC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1)Oc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ACLDNCBKFNAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c21-17-5-6-19(29-17)28-20(26)22-12-14-11-18(25)24(13-14)16-3-1-15(2-4-16)23-7-9-27-10-8-23/h1-6,14H,7-13H2,(H,22,26).
What are the key properties of (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
(5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 435.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[[1-(4-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 91293221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).