trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

C20H24N4S — CID 69447011

IUPACtrans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCc1nc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
InChIInChI=1S/C20H24N4S/c1-14-18-7-2-3-8-19(18)24-20(22-14)23-17-6-4-5-16(11-17)21-12-15-9-10-25-13-15/h2-3,7-10,13,16-17,21H,4-6,11-12H2,1H3,(H,22,23,24)/t16-,17-/m0/s1
InChIKeyMSUCQWKTWHKNEQ-IRXDYDNUSA-N
MW352.51 g/mol
LogP4.51
Rot. Bonds5

About trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 69447011) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
PubChem CID69447011
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Nametrans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCc1nc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
InChIInChI=1S/C20H24N4S/c1-14-18-7-2-3-8-19(18)24-20(22-14)23-17-6-4-5-16(11-17)21-12-15-9-10-25-13-15/h2-3,7-10,13,16-17,21H,4-6,11-12H2,1H3,(H,22,23,24)/t16-,17-/m0/s1
InChIKeyMSUCQWKTWHKNEQ-IRXDYDNUSA-N
XLogP4.51
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (CID 69447011) is trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is Cc1nc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12.
What is the InChIKey of trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The InChIKey is MSUCQWKTWHKNEQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N4S/c1-14-18-7-2-3-8-19(18)24-20(22-14)23-17-6-4-5-16(11-17)21-12-15-9-10-25-13-15/h2-3,7-10,13,16-17,21H,4-6,11-12H2,1H3,(H,22,23,24)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 352.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(4-methylquinazolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 69447011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).