1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea

C21H25N5O4S — CID 10478583

IUPAC1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea
SMILESCCn1c(=O)[nH]c2cc(NC(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)ccc21
InChIInChI=1S/C21H25N5O4S/c1-2-26-19-8-7-17(13-18(19)24-21(26)28)23-20(27)22-16-5-3-15(4-6-16)14-25-9-11-31(29,30)12-10-25/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H2,22,23,27)
InChIKeyABPAIANNCCXOTP-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea

1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea (PubChem CID 10478583) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea
PubChem CID10478583
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea
SMILESCCn1c(=O)[nH]c2cc(NC(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)ccc21
InChIInChI=1S/C21H25N5O4S/c1-2-26-19-8-7-17(13-18(19)24-21(26)28)23-20(27)22-16-5-3-15(4-6-16)14-25-9-11-31(29,30)12-10-25/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H2,22,23,27)
InChIKeyABPAIANNCCXOTP-UHFFFAOYSA-N
XLogP2.22
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea?
The IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea (CID 10478583) is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea.
What is the SMILES notation for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea?
The canonical SMILES for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea is CCn1c(=O)[nH]c2cc(NC(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)ccc21.
What is the InChIKey of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea?
The InChIKey is ABPAIANNCCXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-2-26-19-8-7-17(13-18(19)24-21(26)28)23-20(27)22-16-5-3-15(4-6-16)14-25-9-11-31(29,30)12-10-25/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H2,22,23,27).
What are the key properties of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea?
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea has a molecular weight of 443.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea is sourced from PubChem (CID 10478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).