trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide

C12H18N4O2S — CID 97018542

IUPACtrans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1nccs1
InChIInChI=1S/C12H18N4O2S/c13-10(17)8-4-2-1-3-5-9(8)15-11(18)16-12-14-6-7-19-12/h6-9H,1-5H2,(H2,13,17)(H2,14,15,16,18)/t8-,9-/m1/s1
InChIKeyMIJUFHSZQHZDQK-RKDXNWHRSA-N
MW282.37 g/mol
LogP1.70
Rot. Bonds3

About trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide

trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide (PubChem CID 97018542) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide
PubChem CID97018542
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nametrans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1nccs1
InChIInChI=1S/C12H18N4O2S/c13-10(17)8-4-2-1-3-5-9(8)15-11(18)16-12-14-6-7-19-12/h6-9H,1-5H2,(H2,13,17)(H2,14,15,16,18)/t8-,9-/m1/s1
InChIKeyMIJUFHSZQHZDQK-RKDXNWHRSA-N
XLogP1.70
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(1,3-thiazol-2-yl)urea
CID 108887577
trans-(1R,2R)-2-[4-(1,3-thiazol-2-yl)butanoylamino]cyclohexane-1-carboxamide
CID 100756279
cis-(1S,2R)-2-[(6-methyl-2-pyridinyl)carbamoylamino]cyclopentane-1-carboxamide
CID 127266097
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816372
1,3-thiazol-2-ylurea;hydrochloride
CID 118455578
1-[(2R,3R)-2-(4-chlorophenyl)oxolan-3-yl]-3-(1,3-thiazol-2-yl)urea
CID 97057644
methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124866147
2-cyclohexylsulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 2434094
1-cycloheptyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191642
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64816179
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315
[2-(1,3-thiazol-2-ylamino)cyclohexyl]methanol
CID 106362297

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide (CID 97018542) is trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide is NC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1nccs1.
What is the InChIKey of trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide?
The InChIKey is MIJUFHSZQHZDQK-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-10(17)8-4-2-1-3-5-9(8)15-11(18)16-12-14-6-7-19-12/h6-9H,1-5H2,(H2,13,17)(H2,14,15,16,18)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide?
trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide is sourced from PubChem (CID 97018542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).