1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

C17H30N4S — CID 97460079

IUPAC1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCC(C)N1[C@H](CN(C)C)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C17H30N4S/c1-13(2)21-15(11-19(3)4)9-14-10-20(7-5-16(14)21)12-17-18-6-8-22-17/h6,8,13-16H,5,7,9-12H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyXUSWLDDQGHUIGW-PMPSAXMXSA-N
MW322.52 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97460079) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97460079
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCC(C)N1[C@H](CN(C)C)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21
InChIInChI=1S/C17H30N4S/c1-13(2)21-15(11-19(3)4)9-14-10-20(7-5-16(14)21)12-17-18-6-8-22-17/h6,8,13-16H,5,7,9-12H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyXUSWLDDQGHUIGW-PMPSAXMXSA-N
XLogP2.38
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

2-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 97460123
N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 141061386
N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 115752802
2-[[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 42194400
3,3-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 120781587
(5aS,9aR)-1-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124772
2-[[(2S,6S)-2,6-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 99832802
1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460068
(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 133136997
(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369160
1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460094
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461801

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97460079) is 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is CC(C)N1[C@H](CN(C)C)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is XUSWLDDQGHUIGW-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H30N4S/c1-13(2)21-15(11-19(3)4)9-14-10-20(7-5-16(14)21)12-17-18-6-8-22-17/h6,8,13-16H,5,7,9-12H2,1-4H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 322.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97460079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).