(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine

C17H24N4S — CID 97392127

IUPAC(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine
SMILESCc1nc(CN2CC[C@@H](N(C)C)[C@@H]2Cc2ccncc2)cs1
InChIInChI=1S/C17H24N4S/c1-13-19-15(12-22-13)11-21-9-6-16(20(2)3)17(21)10-14-4-7-18-8-5-14/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyDKEBMTPGYGBTNK-SJORKVTESA-N
MW316.47 g/mol
LogP2.59
Rot. Bonds5

About (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine

(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine (PubChem CID 97392127) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine
PubChem CID97392127
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine
SMILESCc1nc(CN2CC[C@@H](N(C)C)[C@@H]2Cc2ccncc2)cs1
InChIInChI=1S/C17H24N4S/c1-13-19-15(12-22-13)11-21-9-6-16(20(2)3)17(21)10-14-4-7-18-8-5-14/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyDKEBMTPGYGBTNK-SJORKVTESA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 155990745
(2S,3R)-1-(furan-2-ylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155863250
4-[[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 124818839
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97392131
(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
CID 97408592
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131645184
(3aS,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460955
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
(3aS,6aR)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778785
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine (CID 97392127) is (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine is Cc1nc(CN2CC[C@@H](N(C)C)[C@@H]2Cc2ccncc2)cs1.
What is the InChIKey of (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine?
The InChIKey is DKEBMTPGYGBTNK-SJORKVTESA-N. The full InChI is InChI=1S/C17H24N4S/c1-13-19-15(12-22-13)11-21-9-6-16(20(2)3)17(21)10-14-4-7-18-8-5-14/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine?
(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine has a molecular weight of 316.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).