N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide

C22H27N5O4S — CID 171347377

IUPACN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC[C@@H](NC(=O)C1(OC)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H27N5O4S/c1-30-14-17(24-20(29)22(31-2)10-4-3-5-11-22)19(28)25-21-27-26-18(32-21)12-15-6-8-16(13-23)9-7-15/h6-9,17H,3-5,10-12,14H2,1-2H3,(H,24,29)(H,25,27,28)/t17-/m1/s1
InChIKeyKZCFYGAZZFIEGY-QGZVFWFLSA-N
MW457.56 g/mol
LogP2.42
Rot. Bonds9

About N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide

N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 171347377) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide
PubChem CID171347377
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC[C@@H](NC(=O)C1(OC)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H27N5O4S/c1-30-14-17(24-20(29)22(31-2)10-4-3-5-11-22)19(28)25-21-27-26-18(32-21)12-15-6-8-16(13-23)9-7-15/h6-9,17H,3-5,10-12,14H2,1-2H3,(H,24,29)(H,25,27,28)/t17-/m1/s1
InChIKeyKZCFYGAZZFIEGY-QGZVFWFLSA-N
XLogP2.42
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide (CID 171347377) is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide is COC[C@@H](NC(=O)C1(OC)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is KZCFYGAZZFIEGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-30-14-17(24-20(29)22(31-2)10-4-3-5-11-22)19(28)25-21-27-26-18(32-21)12-15-6-8-16(13-23)9-7-15/h6-9,17H,3-5,10-12,14H2,1-2H3,(H,24,29)(H,25,27,28)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide?
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 171347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).