N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide

C21H29N5O2S2 — CID 159364803

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide
SMILESCC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2cc(C(=O)Nc3nnc(C)s3)cs2)CC1
InChIInChI=1S/C21H29N5O2S2/c1-13(27)3-6-26-7-4-15(5-8-26)11-22-18-10-17(18)19-9-16(12-29-19)20(28)23-21-25-24-14(2)30-21/h9,12,15,17-18,22H,3-8,10-11H2,1-2H3,(H,23,25,28)/t17-,18-/m1/s1
InChIKeyYJAHJUSSTBKRTM-QZTJIDSGSA-N
MW447.63 g/mol
LogP3.30
Rot. Bonds9

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide (PubChem CID 159364803) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide
PubChem CID159364803
Molecular FormulaC21H29N5O2S2
Molecular Weight447.63 g/mol
Exact Mass447.18
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide
SMILESCC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2cc(C(=O)Nc3nnc(C)s3)cs2)CC1
InChIInChI=1S/C21H29N5O2S2/c1-13(27)3-6-26-7-4-15(5-8-26)11-22-18-10-17(18)19-9-16(12-29-19)20(28)23-21-25-24-14(2)30-21/h9,12,15,17-18,22H,3-8,10-11H2,1-2H3,(H,23,25,28)/t17-,18-/m1/s1
InChIKeyYJAHJUSSTBKRTM-QZTJIDSGSA-N
XLogP3.30
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide with MolForge

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Related Compounds

3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
(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
N-cyclopentyl-5-[2-(cyclopropylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432933
N-(1-ethylpyrazol-4-yl)-5-[(1R)-2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 138737691
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]naphthalene-1-carboxamide
CID 118432647
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
N-(2,5-dimethylpyrazol-3-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide
CID 118433227
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
2-[4-(methoxymethyl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121091650
5-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 65209104
cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304186

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide?
The IUPAC name of 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) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide is CC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2cc(C(=O)Nc3nnc(C)s3)cs2)CC1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide?
The InChIKey is YJAHJUSSTBKRTM-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-13(27)3-6-26-7-4-15(5-8-26)11-22-18-10-17(18)19-9-16(12-29-19)20(28)23-21-25-24-14(2)30-21/h9,12,15,17-18,22H,3-8,10-11H2,1-2H3,(H,23,25,28)/t17-,18-/m1/s1.
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[(1R,2R)-2-[[1-(3-oxobutyl)piperidin-4-yl]methylamino]cyclopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 159364803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).