(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C19H23N3O3S — CID 52500967

IUPAC(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C(CNC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)NC1CCCCC1
InChIInChI=1S/C19H23N3O3S/c23-16(21-13-6-2-1-3-7-13)12-20-18(25)19-11-10-17(24)22(19)14-8-4-5-9-15(14)26-19/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,20,25)(H,21,23)/t19-/m0/s1
InChIKeyKDXYWIOYNLOGQD-IBGZPJMESA-N
MW373.48 g/mol
LogP2.18
Rot. Bonds4

About (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 52500967) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID52500967
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C(CNC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)NC1CCCCC1
InChIInChI=1S/C19H23N3O3S/c23-16(21-13-6-2-1-3-7-13)12-20-18(25)19-11-10-17(24)22(19)14-8-4-5-9-15(14)26-19/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,20,25)(H,21,23)/t19-/m0/s1
InChIKeyKDXYWIOYNLOGQD-IBGZPJMESA-N
XLogP2.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 52500967) is (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C(CNC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)NC1CCCCC1.
What is the InChIKey of (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is KDXYWIOYNLOGQD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-16(21-13-6-2-1-3-7-13)12-20-18(25)19-11-10-17(24)22(19)14-8-4-5-9-15(14)26-19/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,20,25)(H,21,23)/t19-/m0/s1.
What are the key properties of (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 52500967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).