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

C18H26N4S — CID 97392139

IUPAC(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
SMILESCC(C)N(C)[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H26N4S/c1-14(2)21(3)16-6-10-22(13-18-20-9-11-23-18)17(16)12-15-4-7-19-8-5-15/h4-5,7-9,11,14,16-17H,6,10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyBNPOYUOHJCOZFA-SJORKVTESA-N
MW330.50 g/mol
LogP3.06
Rot. Bonds6

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

(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine (PubChem CID 97392139) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
PubChem CID97392139
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
SMILESCC(C)N(C)[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H26N4S/c1-14(2)21(3)16-6-10-22(13-18-20-9-11-23-18)17(16)12-15-4-7-19-8-5-15/h4-5,7-9,11,14,16-17H,6,10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyBNPOYUOHJCOZFA-SJORKVTESA-N
XLogP3.06
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine (CID 97392139) is (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine is CC(C)N(C)[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1.
What is the InChIKey of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine?
The InChIKey is BNPOYUOHJCOZFA-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N4S/c1-14(2)21(3)16-6-10-22(13-18-20-9-11-23-18)17(16)12-15-4-7-19-8-5-15/h4-5,7-9,11,14,16-17H,6,10,12-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine?
(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine has a molecular weight of 330.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97392139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).