3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione

C23H21ClN4O3S — CID 41419934

IUPAC3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
SMILESO=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C23H21ClN4O3S/c24-17-5-6-19-18(11-17)26-21(32-19)15-7-9-27(10-8-15)22(30)16-3-1-14(2-4-16)13-28-20(29)12-25-23(28)31/h1-6,11,15H,7-10,12-13H2,(H,25,31)
InChIKeyQQZNXCQHAHFFBK-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.02
Rot. Bonds4

About 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione

3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 41419934) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
PubChem CID41419934
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
SMILESO=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C23H21ClN4O3S/c24-17-5-6-19-18(11-17)26-21(32-19)15-7-9-27(10-8-15)22(30)16-3-1-14(2-4-16)13-28-20(29)12-25-23(28)31/h1-6,11,15H,7-10,12-13H2,(H,25,31)
InChIKeyQQZNXCQHAHFFBK-UHFFFAOYSA-N
XLogP4.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione (CID 41419934) is 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione is O=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?
The InChIKey is QQZNXCQHAHFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c24-17-5-6-19-18(11-17)26-21(32-19)15-7-9-27(10-8-15)22(30)16-3-1-14(2-4-16)13-28-20(29)12-25-23(28)31/h1-6,11,15H,7-10,12-13H2,(H,25,31).
What are the key properties of 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione?
3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 468.97 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41419934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).