2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C18H18N4O3S — CID 51043522

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C18H18N4O3S/c23-15(22-18-21-12-7-3-4-8-14(12)26-18)9-13-17(25)19-11-6-2-1-5-10(11)16(24)20-13/h1-2,5-6,13H,3-4,7-9H2,(H,19,25)(H,20,24)(H,21,22,23)/t13-/m0/s1
InChIKeyHXZSFLOBJKCPND-ZDUSSCGKSA-N
MW370.43 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 51043522) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID51043522
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C18H18N4O3S/c23-15(22-18-21-12-7-3-4-8-14(12)26-18)9-13-17(25)19-11-6-2-1-5-10(11)16(24)20-13/h1-2,5-6,13H,3-4,7-9H2,(H,19,25)(H,20,24)(H,21,22,23)/t13-/m0/s1
InChIKeyHXZSFLOBJKCPND-ZDUSSCGKSA-N
XLogP2.10
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 51043522) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HXZSFLOBJKCPND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-15(22-18-21-12-7-3-4-8-14(12)26-18)9-13-17(25)19-11-6-2-1-5-10(11)16(24)20-13/h1-2,5-6,13H,3-4,7-9H2,(H,19,25)(H,20,24)(H,21,22,23)/t13-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 51043522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).