N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide

C20H21N3O3S2 — CID 55362818

IUPACN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C20H21N3O3S2/c24-18(9-10-21-19(25)17-8-4-12-27-17)23(13-14-5-3-11-26-14)20-22-15-6-1-2-7-16(15)28-20/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,21,25)
InChIKeyIKAKBDGVKHCENH-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.69
Rot. Bonds7

About N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 55362818) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID55362818
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C20H21N3O3S2/c24-18(9-10-21-19(25)17-8-4-12-27-17)23(13-14-5-3-11-26-14)20-22-15-6-1-2-7-16(15)28-20/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,21,25)
InChIKeyIKAKBDGVKHCENH-UHFFFAOYSA-N
XLogP3.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide (CID 55362818) is N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1cccs1.
What is the InChIKey of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is IKAKBDGVKHCENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-18(9-10-21-19(25)17-8-4-12-27-17)23(13-14-5-3-11-26-14)20-22-15-6-1-2-7-16(15)28-20/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,21,25).
What are the key properties of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 55362818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).