N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C24H21ClN4O3S — CID 87890547

IUPACN-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)NCc1cccc(CN2Cc3cccc(NC(=O)C4=CC(Cl)=CCC4=S)c3C2=O)c1
InChIInChI=1S/C24H21ClN4O3S/c25-17-7-8-20(33)18(10-17)22(30)28-19-6-2-5-16-13-29(23(31)21(16)19)12-15-4-1-3-14(9-15)11-27-24(26)32/h1-7,9-10H,8,11-13H2,(H,28,30)(H3,26,27,32)
InChIKeyLNZDNQOJKPNBIA-UHFFFAOYSA-N
MW480.98 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87890547) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID87890547
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC NameN-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)NCc1cccc(CN2Cc3cccc(NC(=O)C4=CC(Cl)=CCC4=S)c3C2=O)c1
InChIInChI=1S/C24H21ClN4O3S/c25-17-7-8-20(33)18(10-17)22(30)28-19-6-2-5-16-13-29(23(31)21(16)19)12-15-4-1-3-14(9-15)11-27-24(26)32/h1-7,9-10H,8,11-13H2,(H,28,30)(H3,26,27,32)
InChIKeyLNZDNQOJKPNBIA-UHFFFAOYSA-N
XLogP3.77
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87890724
5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 143585305
3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87958042
5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 24810979
3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87893347
3-chloro-N-[1-oxo-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87957740
5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 70311269
N-[(4-fluorophenyl)methyl]-3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxamide
CID 7693237
(3-methylphenyl)methylurea
CID 60776531
(3-ethylphenyl)methylurea
CID 70298508
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 87890547) is N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is NC(=O)NCc1cccc(CN2Cc3cccc(NC(=O)C4=CC(Cl)=CCC4=S)c3C2=O)c1.
What is the InChIKey of N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is LNZDNQOJKPNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c25-17-7-8-20(33)18(10-17)22(30)28-19-6-2-5-16-13-29(23(31)21(16)19)12-15-4-1-3-14(9-15)11-27-24(26)32/h1-7,9-10H,8,11-13H2,(H,28,30)(H3,26,27,32).
What are the key properties of N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 480.98 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).