N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide

C16H23N7O2S — CID 170505613

IUPACN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide
SMILESCCOc1ccnc(NC2CCC(C(=O)NCc3nnc(N)s3)CC2)n1
InChIInChI=1S/C16H23N7O2S/c1-2-25-12-7-8-18-16(21-12)20-11-5-3-10(4-6-11)14(24)19-9-13-22-23-15(17)26-13/h7-8,10-11H,2-6,9H2,1H3,(H2,17,23)(H,19,24)(H,18,20,21)
InChIKeyWXIZGNUKJKOXJU-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.60
Rot. Bonds7

About N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide

N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide (PubChem CID 170505613) has the molecular formula C16H23N7O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide
PubChem CID170505613
Molecular FormulaC16H23N7O2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide
SMILESCCOc1ccnc(NC2CCC(C(=O)NCc3nnc(N)s3)CC2)n1
InChIInChI=1S/C16H23N7O2S/c1-2-25-12-7-8-18-16(21-12)20-11-5-3-10(4-6-11)14(24)19-9-13-22-23-15(17)26-13/h7-8,10-11H,2-6,9H2,1H3,(H2,17,23)(H,19,24)(H,18,20,21)
InChIKeyWXIZGNUKJKOXJU-UHFFFAOYSA-N
XLogP1.60
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide (CID 170505613) is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide is CCOc1ccnc(NC2CCC(C(=O)NCc3nnc(N)s3)CC2)n1.
What is the InChIKey of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The InChIKey is WXIZGNUKJKOXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2S/c1-2-25-12-7-8-18-16(21-12)20-11-5-3-10(4-6-11)14(24)19-9-13-22-23-15(17)26-13/h7-8,10-11H,2-6,9H2,1H3,(H2,17,23)(H,19,24)(H,18,20,21).
What are the key properties of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 170505613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).