N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine

C20H31N5S — CID 164640184

IUPACN,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CN(C)C)cs1)C2
InChIInChI=1S/C20H31N5S/c1-15-20(22-14-21-15)12-24-8-16-4-5-18(10-24)25(9-16)11-19-6-17(13-26-19)7-23(2)3/h6,13-14,16,18H,4-5,7-12H2,1-3H3,(H,21,22)/t16-,18+/m1/s1
InChIKeyPERKLQGWYLDUAA-AEFFLSMTSA-N
MW373.57 g/mol
LogP2.94
Rot. Bonds6

About N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine

N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine (PubChem CID 164640184) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine
PubChem CID164640184
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC NameN,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CN(C)C)cs1)C2
InChIInChI=1S/C20H31N5S/c1-15-20(22-14-21-15)12-24-8-16-4-5-18(10-24)25(9-16)11-19-6-17(13-26-19)7-23(2)3/h6,13-14,16,18H,4-5,7-12H2,1-3H3,(H,21,22)/t16-,18+/m1/s1
InChIKeyPERKLQGWYLDUAA-AEFFLSMTSA-N
XLogP2.94
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine (CID 164640184) is N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine is Cc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CN(C)C)cs1)C2.
What is the InChIKey of N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine?
The InChIKey is PERKLQGWYLDUAA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H31N5S/c1-15-20(22-14-21-15)12-24-8-16-4-5-18(10-24)25(9-16)11-19-6-17(13-26-19)7-23(2)3/h6,13-14,16,18H,4-5,7-12H2,1-3H3,(H,21,22)/t16-,18+/m1/s1.
What are the key properties of N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine?
N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine has a molecular weight of 373.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-3-yl]methanamine is sourced from PubChem (CID 164640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).