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

C20H21N3O4S — CID 4803455

IUPACN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C20H21N3O4S/c24-18(9-10-21-19(25)16-7-4-12-27-16)23(13-14-5-3-11-26-14)20-22-15-6-1-2-8-17(15)28-20/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,21,25)
InChIKeyNIWXYDYERQTOHM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.22
Rot. Bonds7

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

N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 4803455) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
PubChem CID4803455
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C20H21N3O4S/c24-18(9-10-21-19(25)16-7-4-12-27-16)23(13-14-5-3-11-26-14)20-22-15-6-1-2-8-17(15)28-20/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,21,25)
InChIKeyNIWXYDYERQTOHM-UHFFFAOYSA-N
XLogP3.22
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 55362818
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-[3-[1,3-benzothiazol-2-yl(methyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 34252979
(E)-N-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 2604276
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534762
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 55687899
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide (CID 4803455) is N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide is O=C(NCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccco1.
What is the InChIKey of N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is NIWXYDYERQTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18(9-10-21-19(25)16-7-4-12-27-16)23(13-14-5-3-11-26-14)20-22-15-6-1-2-8-17(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]furan-2-carboxamide?
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.22, 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]furan-2-carboxamide is sourced from PubChem (CID 4803455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).