N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine

C16H28N4S — CID 134689560

IUPACN,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine
SMILESCCCN1CCC2C(C[C@@H](CN(C)C)N2c2nccs2)C1
InChIInChI=1S/C16H28N4S/c1-4-7-19-8-5-15-13(11-19)10-14(12-18(2)3)20(15)16-17-6-9-21-16/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t13?,14-,15?/m0/s1
InChIKeyZXYXDPSFCBJEQV-SLTAFYQDSA-N
MW308.49 g/mol
LogP2.38
Rot. Bonds5

About N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine

N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine (PubChem CID 134689560) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine
PubChem CID134689560
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC NameN,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine
SMILESCCCN1CCC2C(C[C@@H](CN(C)C)N2c2nccs2)C1
InChIInChI=1S/C16H28N4S/c1-4-7-19-8-5-15-13(11-19)10-14(12-18(2)3)20(15)16-17-6-9-21-16/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t13?,14-,15?/m0/s1
InChIKeyZXYXDPSFCBJEQV-SLTAFYQDSA-N
XLogP2.38
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine (CID 134689560) is N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine is CCCN1CCC2C(C[C@@H](CN(C)C)N2c2nccs2)C1.
What is the InChIKey of N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine?
The InChIKey is ZXYXDPSFCBJEQV-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H28N4S/c1-4-7-19-8-5-15-13(11-19)10-14(12-18(2)3)20(15)16-17-6-9-21-16/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t13?,14-,15?/m0/s1.
What are the key properties of N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine?
N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine has a molecular weight of 308.49 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 N,N-dimethyl-1-[(2S)-5-propyl-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine is sourced from PubChem (CID 134689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).