N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C18H21N3O2S — CID 135118766

IUPACN-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H21N3O2S/c22-17(18-21-14-3-1-2-4-16(14)24-18)20-15-11-23-10-13(15)9-12-5-7-19-8-6-12/h5-8,13,15H,1-4,9-11H2,(H,20,22)/t13-,15-/m1/s1
InChIKeyGUKBKNCXWXQSRG-UKRRQHHQSA-N
MW343.45 g/mol
LogP2.40
Rot. Bonds4

About N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 135118766) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID135118766
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H21N3O2S/c22-17(18-21-14-3-1-2-4-16(14)24-18)20-15-11-23-10-13(15)9-12-5-7-19-8-6-12/h5-8,13,15H,1-4,9-11H2,(H,20,22)/t13-,15-/m1/s1
InChIKeyGUKBKNCXWXQSRG-UKRRQHHQSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

2-amino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
CID 135106889
2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide
CID 134713583
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclopentanecarboxamide
CID 135107014
1-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclohexane-1-carboxamide
CID 134709446
2-(4-methoxyphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134697379
1-amino-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 154918766
4-piperidin-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096933
2-(2-oxopiperidin-1-yl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134698289
N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 134695488
2-oxo-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-pyrrolidin-1-ylacetamide
CID 135094092
3,5-dimethoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134695838
4-hydroxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclohexane-1-carboxamide
CID 135111249

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 135118766) is N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is O=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is GUKBKNCXWXQSRG-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(18-21-14-3-1-2-4-16(14)24-18)20-15-11-23-10-13(15)9-12-5-7-19-8-6-12/h5-8,13,15H,1-4,9-11H2,(H,20,22)/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 135118766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).