(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

C21H22N4OS — CID 97284754

IUPAC(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESO=C(C[C@H](c1ccncc1)c1ccccn1)NCc1nc2c(s1)CCCC2
InChIInChI=1S/C21H22N4OS/c26-20(24-14-21-25-18-6-1-2-7-19(18)27-21)13-16(15-8-11-22-12-9-15)17-5-3-4-10-23-17/h3-5,8-12,16H,1-2,6-7,13-14H2,(H,24,26)/t16-/m1/s1
InChIKeyBULMABHWJHOUNN-MRXNPFEDSA-N
MW378.50 g/mol
LogP3.65
Rot. Bonds6

About (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 97284754) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
PubChem CID97284754
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESO=C(C[C@H](c1ccncc1)c1ccccn1)NCc1nc2c(s1)CCCC2
InChIInChI=1S/C21H22N4OS/c26-20(24-14-21-25-18-6-1-2-7-19(18)27-21)13-16(15-8-11-22-12-9-15)17-5-3-4-10-23-17/h3-5,8-12,16H,1-2,6-7,13-14H2,(H,24,26)/t16-/m1/s1
InChIKeyBULMABHWJHOUNN-MRXNPFEDSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 97283340
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide
CID 23102334
(2R)-2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
CID 97144566
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 50948115
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 124751816
tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
CID 58470192
N-(2-phenyl-2-pyridin-2-ylethyl)acetamide
CID 16927789
2-naphthalen-1-yl-N-[2-oxo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)ethyl]acetamide
CID 16606453
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564

Frequently Asked Questions

What is the IUPAC name of (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The IUPAC name of (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (CID 97284754) is (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.
What is the SMILES notation for (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The canonical SMILES for (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is O=C(C[C@H](c1ccncc1)c1ccccn1)NCc1nc2c(s1)CCCC2.
What is the InChIKey of (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The InChIKey is BULMABHWJHOUNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-20(24-14-21-25-18-6-1-2-7-19(18)27-21)13-16(15-8-11-22-12-9-15)17-5-3-4-10-23-17/h3-5,8-12,16H,1-2,6-7,13-14H2,(H,24,26)/t16-/m1/s1.
What are the key properties of (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 378.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 97284754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).