[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

C20H23N5O3S2 — CID 170258579

IUPAC[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(Sc3ccc(N4CCN(CCO)CCS4)cc3)cc2[nH]1
InChIInChI=1S/C20H23N5O3S2/c26-11-9-24-7-8-25(29-12-10-24)14-1-3-15(4-2-14)30-16-5-6-17-18(13-16)22-19(21-17)23-20(27)28/h1-6,13,26H,7-12H2,(H,27,28)(H2,21,22,23)
InChIKeyQWYPJAGLAZBUFS-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.57
Rot. Bonds6

About [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 170258579) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID170258579
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(Sc3ccc(N4CCN(CCO)CCS4)cc3)cc2[nH]1
InChIInChI=1S/C20H23N5O3S2/c26-11-9-24-7-8-25(29-12-10-24)14-1-3-15(4-2-14)30-16-5-6-17-18(13-16)22-19(21-17)23-20(27)28/h1-6,13,26H,7-12H2,(H,27,28)(H2,21,22,23)
InChIKeyQWYPJAGLAZBUFS-UHFFFAOYSA-N
XLogP3.57
TPSA104.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid 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 [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (CID 170258579) is [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(Sc3ccc(N4CCN(CCO)CCS4)cc3)cc2[nH]1.
What is the InChIKey of [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is QWYPJAGLAZBUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c26-11-9-24-7-8-25(29-12-10-24)14-1-3-15(4-2-14)30-16-5-6-17-18(13-16)22-19(21-17)23-20(27)28/h1-6,13,26H,7-12H2,(H,27,28)(H2,21,22,23).
What are the key properties of [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 445.57 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 170258579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).