(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate

C20H26N4O3S2 — CID 131744018

IUPAC(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate
SMILESCc1nnc(NC(=O)c2csc([C@@H]3C[C@H]3NC(=O)OC(C3CC3)C(C)(C)C)c2)s1
InChIInChI=1S/C20H26N4O3S2/c1-10-23-24-18(29-10)22-17(25)12-7-15(28-9-12)13-8-14(13)21-19(26)27-16(11-5-6-11)20(2,3)4/h7,9,11,13-14,16H,5-6,8H2,1-4H3,(H,21,26)(H,22,24,25)/t13-,14-,16?/m1/s1
InChIKeyYQDBVTUAHCVGJR-UIDSBSESSA-N
MW434.59 g/mol
LogP4.57
Rot. Bonds6

About (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate

(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate (PubChem CID 131744018) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Name(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate
PubChem CID131744018
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate
SMILESCc1nnc(NC(=O)c2csc([C@@H]3C[C@H]3NC(=O)OC(C3CC3)C(C)(C)C)c2)s1
InChIInChI=1S/C20H26N4O3S2/c1-10-23-24-18(29-10)22-17(25)12-7-15(28-9-12)13-8-14(13)21-19(26)27-16(11-5-6-11)20(2,3)4/h7,9,11,13-14,16H,5-6,8H2,1-4H3,(H,21,26)(H,22,24,25)/t13-,14-,16?/m1/s1
InChIKeyYQDBVTUAHCVGJR-UIDSBSESSA-N
XLogP4.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide
CID 159364803
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304264
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024
5-[(1R,2R)-2-(cyclobutylamino)cyclopropyl]-N-cyclopentylthiophene-3-carboxamide
CID 125492639
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
4-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide;sulfuric acid
CID 118433215
N-cyclopentyl-5-[2-(cyclopropylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432933
3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 118433005
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl] carbamate
CID 118378788
4-(2-aminocyclopropyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 118432880
5-[(1S,2S)-2-(cyclobutylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118433136

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate?
The IUPAC name of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate (CID 131744018) is (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate.
What is the SMILES notation for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate?
The canonical SMILES for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate is Cc1nnc(NC(=O)c2csc([C@@H]3C[C@H]3NC(=O)OC(C3CC3)C(C)(C)C)c2)s1.
What is the InChIKey of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate?
The InChIKey is YQDBVTUAHCVGJR-UIDSBSESSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-10-23-24-18(29-10)22-17(25)12-7-15(28-9-12)13-8-14(13)21-19(26)27-16(11-5-6-11)20(2,3)4/h7,9,11,13-14,16H,5-6,8H2,1-4H3,(H,21,26)(H,22,24,25)/t13-,14-,16?/m1/s1.
What are the key properties of (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate?
(1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate has a molecular weight of 434.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2,2-dimethylpropyl) N-[(1R,2R)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-2-yl]cyclopropyl]carbamate is sourced from PubChem (CID 131744018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).