2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide

C15H17N5O2S — CID 95151390

IUPAC2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NC(=O)N[C@@H]2CCSc3ccccc32)cn1
InChIInChI=1S/C15H17N5O2S/c16-14(21)9-20-8-10(7-17-20)18-15(22)19-12-5-6-23-13-4-2-1-3-11(12)13/h1-4,7-8,12H,5-6,9H2,(H2,16,21)(H2,18,19,22)/t12-/m1/s1
InChIKeyPJIGXDUEBHLYSL-GFCCVEGCSA-N
MW331.40 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide

2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide (PubChem CID 95151390) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
PubChem CID95151390
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NC(=O)N[C@@H]2CCSc3ccccc32)cn1
InChIInChI=1S/C15H17N5O2S/c16-14(21)9-20-8-10(7-17-20)18-15(22)19-12-5-6-23-13-4-2-1-3-11(12)13/h1-4,7-8,12H,5-6,9H2,(H2,16,21)(H2,18,19,22)/t12-/m1/s1
InChIKeyPJIGXDUEBHLYSL-GFCCVEGCSA-N
XLogP1.73
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 51083571
1-[6-(diethylamino)-3-pyridinyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 71895001
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-9H-xanthene-9-carboxamide
CID 71941459
2-[4-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95151795
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 71941343
2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95131122
2-[4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pyrazol-1-yl]acetamide
CID 103981186
N-(3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
CID 43534907
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51088766
2-[4-(cycloheptylamino)pyrazol-1-yl]acetamide
CID 43695123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide (CID 95151390) is 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide is NC(=O)Cn1cc(NC(=O)N[C@@H]2CCSc3ccccc32)cn1.
What is the InChIKey of 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The InChIKey is PJIGXDUEBHLYSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N5O2S/c16-14(21)9-20-8-10(7-17-20)18-15(22)19-12-5-6-23-13-4-2-1-3-11(12)13/h1-4,7-8,12H,5-6,9H2,(H2,16,21)(H2,18,19,22)/t12-/m1/s1.
What are the key properties of 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 95151390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).